(1S,14S,15S,18S,19S,22S,23R)-4-ethyl-19-hydroxy-14,18-dimethyl-7-phenyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,7,10-tetraen-9-one

C32H39N3O2 — CID 11454795

IUPAC(1S,14S,15S,18S,19S,22S,23R)-4-ethyl-19-hydroxy-14,18-dimethyl-7-phenyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,7,10-tetraen-9-one
SMILESCCn1c2nc(-c3ccccc3)nc(=O)c-2cc2c1C[C@@H]1CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](O)CC[C@@H]34)[C@@]1(C)C2
InChIInChI=1S/C32H39N3O2/c1-4-35-26-17-21-10-11-22-24-12-13-27(36)31(24,2)15-14-25(22)32(21,3)18-20(26)16-23-29(35)33-28(34-30(23)37)19-8-6-5-7-9-19/h5-9,16,21-22,24-25,27,36H,4,10-15,17-18H2,1-3H3/t21-,22-,24-,25-,27-,31-,32-/m0/s1
InChIKeyKZHJJFGXJDCZEP-LXBVULDHSA-N
MW497.68 g/mol
LogP5.75
Rot. Bonds2

About (1S,14S,15S,18S,19S,22S,23R)-4-ethyl-19-hydroxy-14,18-dimethyl-7-phenyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,7,10-tetraen-9-one

(1S,14S,15S,18S,19S,22S,23R)-4-ethyl-19-hydroxy-14,18-dimethyl-7-phenyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,7,10-tetraen-9-one (PubChem CID 11454795) has the molecular formula C32H39N3O2 and a molecular weight of 497.68 g/mol. Its IUPAC name is (1S,14S,15S,18S,19S,22S,23R)-4-ethyl-19-hydroxy-14,18-dimethyl-7-phenyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,7,10-tetraen-9-one.

Molecular Properties

Compound Name(1S,14S,15S,18S,19S,22S,23R)-4-ethyl-19-hydroxy-14,18-dimethyl-7-phenyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,7,10-tetraen-9-one
PubChem CID11454795
Molecular FormulaC32H39N3O2
Molecular Weight497.68 g/mol
Exact Mass497.30
IUPAC Name(1S,14S,15S,18S,19S,22S,23R)-4-ethyl-19-hydroxy-14,18-dimethyl-7-phenyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,7,10-tetraen-9-one
SMILESCCn1c2nc(-c3ccccc3)nc(=O)c-2cc2c1C[C@@H]1CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](O)CC[C@@H]34)[C@@]1(C)C2
InChIInChI=1S/C32H39N3O2/c1-4-35-26-17-21-10-11-22-24-12-13-27(36)31(24,2)15-14-25(22)32(21,3)18-20(26)16-23-29(35)33-28(34-30(23)37)19-8-6-5-7-9-19/h5-9,16,21-22,24-25,27,36H,4,10-15,17-18H2,1-3H3/t21-,22-,24-,25-,27-,31-,32-/m0/s1
InChIKeyKZHJJFGXJDCZEP-LXBVULDHSA-N
XLogP5.75
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.68
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,14S,15S,18S,19S,22S,23R)-4-ethyl-19-hydroxy-14,18-dimethyl-7-phenyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,7,10-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,14S,15S,18S,19S,22S,23R)-4-ethyl-19-hydroxy-14,18-dimethyl-7-phenyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,7,10-tetraen-9-one?
The IUPAC name of (1S,14S,15S,18S,19S,22S,23R)-4-ethyl-19-hydroxy-14,18-dimethyl-7-phenyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,7,10-tetraen-9-one (CID 11454795) is (1S,14S,15S,18S,19S,22S,23R)-4-ethyl-19-hydroxy-14,18-dimethyl-7-phenyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,7,10-tetraen-9-one.
What is the SMILES notation for (1S,14S,15S,18S,19S,22S,23R)-4-ethyl-19-hydroxy-14,18-dimethyl-7-phenyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,7,10-tetraen-9-one?
The canonical SMILES for (1S,14S,15S,18S,19S,22S,23R)-4-ethyl-19-hydroxy-14,18-dimethyl-7-phenyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,7,10-tetraen-9-one is CCn1c2nc(-c3ccccc3)nc(=O)c-2cc2c1C[C@@H]1CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](O)CC[C@@H]34)[C@@]1(C)C2.
What is the InChIKey of (1S,14S,15S,18S,19S,22S,23R)-4-ethyl-19-hydroxy-14,18-dimethyl-7-phenyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,7,10-tetraen-9-one?
The InChIKey is KZHJJFGXJDCZEP-LXBVULDHSA-N. The full InChI is InChI=1S/C32H39N3O2/c1-4-35-26-17-21-10-11-22-24-12-13-27(36)31(24,2)15-14-25(22)32(21,3)18-20(26)16-23-29(35)33-28(34-30(23)37)19-8-6-5-7-9-19/h5-9,16,21-22,24-25,27,36H,4,10-15,17-18H2,1-3H3/t21-,22-,24-,25-,27-,31-,32-/m0/s1.
What are the key properties of (1S,14S,15S,18S,19S,22S,23R)-4-ethyl-19-hydroxy-14,18-dimethyl-7-phenyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,7,10-tetraen-9-one?
(1S,14S,15S,18S,19S,22S,23R)-4-ethyl-19-hydroxy-14,18-dimethyl-7-phenyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,7,10-tetraen-9-one has a molecular weight of 497.68 g/mol, XLogP of 5.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14S,15S,18S,19S,22S,23R)-4-ethyl-19-hydroxy-14,18-dimethyl-7-phenyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,7,10-tetraen-9-one is sourced from PubChem (CID 11454795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).